[Pw_forum] What's wrong in my calculation of epsilon of fcc Au?

[gbliu]

Hi Tao,

Attachments are the jdos for the three cases.
But I'm not aware of how to analyze them.
And it's strange that the two cases of pwscf are similar, but differ in 
magnitude far from the wien2k result. However, their shape are similar.
What information can you get from the jdos's?

Best regards,
Liu Gui-Bin


于 2011/7/11 3:02, Tao Sun 写道:
> Hi Gui-Bin,
>
> Thanks!
>
> I am puzzled.  Have you calculated the joint DOS of the three?  If
> they are as similar as their DOS, then the only thing left is the wave
> functions...  From the imaginary part of the epsilon, I had thought
> that the pbe-fhi must have a very different joint DOS comparing to the
> other two.
>
> Best wishes.
>
> Tao
>
>
> On Sun, Jul 10, 2011 at 1:16 PM, gbliu<goodluck_1982 at 163.com>  wrote:
>> Hi Tao,
>>
>> I'm clear now that the "plasmon frequency" given by eplilon.x is just
>> caculated from the sum rule
>> int_0^inf w*Im[epsilon(w)] dw = pi/2 * omeag_p^2
>>
>> I calculated and compared the DOS, they should be good. See attachments.
>> Now that the band structure is ok, the DOS should be ok, I think.
>>
>> Best regards.
>>
>> Liu Gui-Bin
>>
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